Optical Signatures of OBO Fluorophores: A Theoretical Analysis.

摘要: Dioxaborines dyes, based on the OBO atomic sequence, constitute one promising series of molecules for both organic electronics and bioimaging applications. Using Time-Dependent Density Functional Theory, we have simulated optical signatures these fluoroborates. In particular, computed 0–0 energies shapes absorption emission bands. To assess importance solvent effects three polarization schemes been applied within Polarizable Continuum Model: linear-response (LR), corrected (cLR), state-specific (SS). We show that SS approach is unable to yield consistent chemical trends challenging compounds combine charge-transfer cyanine characters. On contrary, LR cLR are more effective in reproducing dyes. our computational protocol not only analyze existing dyes but also design structures with red-shifted